3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol

C59H69N13O9 — CID 157078520

About 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol

3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol (PubChem CID 157078520) has the molecular formula C59H69N13O9 and a molecular weight of 1104.28 g/mol. Its IUPAC name is 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol.

Molecular Properties

• Compound Name: 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol
• PubChem CID: 157078520
• Molecular Formula: C59H69N13O9
• Molecular Weight: 1104.28 g/mol
• Exact Mass: 1103.53
• IUPAC Name: 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol
• SMILES: CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)O)c2)cnc1N.NCc1ccc(N2CCOCC2)cc1.OCc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C24H26N6O3.C13H12N4O3.C11H16N2O.C11H15NO2/c1-26-24(32)21-22(25)27-15-20(29-21)17-3-2-4-18(13-17)23(31)28-14-16-5-7-19(8-6-16)30-9-11-33-12-10-30;1-15-12(18)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)13(19)20;12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h2-8,13,15H,9-12,14H2,1H3,(H2,25,27)(H,26,32)(H,28,31);2-6H,1H3,(H2,14,16)(H,15,18)(H,19,20);1-4H,5-9,12H2;1-4,13H,5-9H2
• InChIKey: ADGJQMNCZLEJDK-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 311.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.28
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol?

The IUPAC name of 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol (CID 157078520) is 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol.

What is the SMILES notation for 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol?

The canonical SMILES for 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol is CNC(=O)c1nc(-c2cccc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2)cnc1N.CNC(=O)c1nc(-c2cccc(C(=O)O)c2)cnc1N.NCc1ccc(N2CCOCC2)cc1.OCc1ccc(N2CCOCC2)cc1.

What is the InChIKey of 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol?

The InChIKey is ADGJQMNCZLEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C13H12N4O3.C11H16N2O.C11H15NO2/c1-26-24(32)21-22(25)27-15-20(29-21)17-3-2-4-18(13-17)23(31)28-14-16-5-7-19(8-6-16)30-9-11-33-12-10-30;1-15-12(18)10-11(14)16-6-9(17-10)7-3-2-4-8(5-7)13(19)20;12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h2-8,13,15H,9-12,14H2,1H3,(H2,25,27)(H,26,32)(H,28,31);2-6H,1H3,(H2,14,16)(H,15,18)(H,19,20);1-4H,5-9,12H2;1-4,13H,5-9H2.

What are the key properties of 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol?

3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol has a molecular weight of 1104.28 g/mol, XLogP of 4.63, 13 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-amino-6-(methylcarbamoyl)pyrazin-2-yl]benzoic acid;3-amino-N-methyl-6-[3-[(4-morpholin-4-ylphenyl)methylcarbamoyl]phenyl]pyrazine-2-carboxamide;(4-morpholin-4-ylphenyl)methanamine;(4-morpholin-4-ylphenyl)methanol is sourced from PubChem (CID 157078520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).